Hello
I am trying to use Si and SiC tersoff potential in LAMMPS. I am wondering what would be the coordinate file format. Will create atoms command generate coordinates or I have to attach a file with read_data command.
What would be the format of the coordinate file for either Si or SiC system?
I appreciate your suggestions.
Kunal
If you mean the format of the data file, then it is no different for
the Tersoff potential. Ditto for create_atoms - it can create
atoms on various lattices (e.g. diamond) to use with Tersoff.
Steve
Hello,
I am trying to run SiC system through LAMMPS (Tersoff potentials). I am using input script and potential file which are attached below. When I run the MD run, the temperature is increased to very large number (10E-24).
I was not sure about create_atoms command for multi component system whether different atoms types will be assigned to coordinates.
Could you provide suggestions on this concern?
Thanks
Kunal
Below is a input script
# Ceramic
units metal
#boundary s s s
atom_style atomic
lattice diamond 4.32
region box block 0 10.0 0 10.0 0 10.0
create_box 3 box
create_atoms 2
pair_style tersoff
pair_coeff * * sic.tersoff Si C Si
mass 1 28.0
mass 2 12.0
mass 3 28.0
neighbor 0.3 bin
neigh_modify delay 5
thermo 100
fix 1 all nvt 300.0 300.0 100
timestep 0.0005
dump myDump all atom 1500 dump.atom
run 10
SiC Tersoff potential file
Si Si Si 1.7322 100390 16.217 0.0 0.787
0.0000011 1.7322 471.18 2.85 0.15 2.4799 1830
Si Si C 1.7322 100390 16.217 0.0 0.787
0.0000011 1.7322 471.18 2.85 0.15 2.4799 1830
Si C Si 1.7322 100390 16.217 0.0 0.787
0.0000011 1.7322 471.18 2.85 0.15 2.4799 1830
Si C C 1.97205 100390 16.217 0.0 0.787
0.0000011 1.97205 404.17 2.357 0.15 2.9839 1596.96
C Si Si 1.97205 38049 4.384 0.0 0.727
0.000000157 1.97205 404.17 2.357 0.15 2.9839 1596.96
C Si C 2.2119 38049 4.384 0.0 0.727
0.000000157 2.2119 346.7 1.95 0.15 3.4879 1393.6
C C Si 2.2119 38049 4.384 0.0 0.727
0.000000157 2.2119 346.7 1.95 0.15 3.4879 1393.6
C C C 2.2119 38049 4.384 0.0 0.727
0.000000157 2.2119 346.7 1.95 0.15 3.4879 1393.6
The create_atoms command has options to allow you to
specify the type of atoms created. If you want both Si,C
you will need to use 2 create_atoms commands, or form
a unit cell and have 2 basis atoms with different types.
See the lattice command as well.
Steve